GENERAL INFO
Title:
pefurazoate_CONF25_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213522
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C18H23N3O4
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26299099
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26299099
Eh
Zero-point correction
0.395230
Eh
Thermal correction to Energy
0.419446
Eh
Thermal correction to Enthalpy
0.420391
Eh
Thermal correction to Gibbs Free Energy
0.339202
Eh
Sum of electronic and zero-point Energies
-1164.867761
Eh
Sum of electronic and thermal Energies
-1164.843545
Eh
Sum of electronic and thermal Enthalpies
-1164.842600
Eh
Sum of electronic and thermal Free Energies
-1164.923789
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.2537
38.9609
44.3637
50.1754
57.0271
59.9712
67.4151
73.8757
87.8063
101.5188
109.1769
115.8876
123.6751
138.7204
157.6983
194.6289
195.2396
221.3216
248.7230
256.9378
283.3542
307.1121
313.7423
345.1905
347.4303
362.1534
372.6073
404.5673
425.4057
435.5089
487.7740
526.7391
560.0018
595.7433
613.1433
640.4275
642.1099
663.3819
673.4199
716.6466
750.6903
753.5591
761.0354
765.1554
787.6050
797.2173
830.2148
843.4310
865.6320
873.4005
883.6899
887.3382
890.6173
898.1903
906.8591
918.5547
926.4027
929.1081
937.4110
944.7757
971.0143
979.7337
1012.7972
1029.2676
1037.9603
1042.6352
1055.4915
1067.3767
1080.5857
1085.2256
1096.2248
1107.2267
1121.0598
1135.3868
1164.7773
1174.5490
1183.6755
1208.4204
1223.6213
1241.4964
1249.5887
1253.7637
1260.3012
1276.0957
1294.2653
1301.9729
1307.2842
1316.7730
1323.9241
1340.2659
1352.9802
1359.4165
1374.0731
1383.6535
1394.1187
1402.9483
1413.7628
1416.9176
1426.1019
1433.6816
1452.9757
1479.2251
1481.8958
1483.3431
1498.9216
1503.2271
1505.7280
1507.3307
1514.4192
1528.0261
1551.6067
1633.3429
1698.1522
1747.6512
1787.8062
3001.9263
3019.8922
3024.3471
3049.0610
3050.4370
3059.5970
3067.8497
3075.1473
3077.1676
3089.1667
3097.4453
3104.4892
3118.3983
3126.1489
3127.5254
3129.1039
3205.7336
3240.5910
3242.2031
3251.5009
3271.9283
3272.6585
3284.9080
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26299099
Eh
Energy
Value
Units
HF
-1165.262991
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26299099
Eh
Energy
Value
Units
HF
-1165.262991
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.34364061
Eh
Energy
Value
Units
HF
-1165.3436406
Eh
Report data
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